Personal Information

 

Dr. Ricard Gelabert Peiri

Associate Professor ("Professor Agregat")

 

 

 

 

Biographical Sketch


Fellowships and Awards


Publications

Submitted Papers:

Publication List (most recent first):

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  1. Mirko Paulikat, Ricardo A. Mata, Ricard Gelabert
    "A high-throughput computational approach to UV-Vis spectra in protein mutants"
    Phys. Chem. Chem. Phys. 21(37):20678-20692, 2019
  2. Miquel Moreno, Ricard Gelabert, José M. Lluch
    "Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches"
    Phys. Chem. Chem. Phys. 21(29):16075-16082, 2019
  3. Gisela Cabré, Aida Garrido-Charles, Miquel Moreno, Miquel Bosch, Montserrat Porta-de-la-Riva, Michael Krieg, Marta Gascón-Moya, Núria Camarero, Ricard Gelabert, José M. Lluch, Félix Busqué, Jordi Hernando, Pau Gorostiza, Ramón Alibés
    "Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation"
    Nat. Commun. 10(1):907, 2019
  4. Pau Armengol, Lasse Spörkel, Ricard Gelabert, Miquel Moreno, Walter Thiel, José M. Lluch
    "Ultrafast Action Chemistry in Slow Motion: Atomistic Description of the Excitation and Fluorescence Processes in an Archetypal Fluorescent Protein"
    Phys. Chem. Chem. Phys. 20(16):11067-11080, 2018
  5. Miquel Moreno, Ricard Gelabert, José M. Lluch
    "The quest for photoswitches activated by near-infrared light. A theoretical study of the photochemistry of BF2-coordinated azo derivatives"
    Chem. Phys. Chem. 17(18):2824-2838, 2016
  6. Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins"
    Phys. Chem. Chem. Phys. 18(25):16964-16976, 2016
  7. Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Transient Low-Barrier Hydrogen Bond in the Photoactive State of Green Fluorescent Protein"
    Phys. Chem. Chem. Phys. 17(46):30876-30888, 2015
  8. Carlos Randino, Ricard Gelabert, Miquel Moreno, José M. Lluch, Kiryl D. Piatkevich
    "Molecular Modelling of the pH Influence in the Geometry and the Absorbance Spectrum of near-Infrared TagRFP675 Fluorescent Protein"
    Phys. Chem. Chem. Phys. 17(43):29363-29373, 2015
  9. Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Theoretical Computer-Aided Mutagenic Studies on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F"
    Chem. Phys. Chem. 16(10):2134-2139, 2015
  10. Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Unveiling how an archetypal fluorescent protein operates: Theoretical perspective on the ultrafast excited-state dynamics of GFP variant S65T/H148D"
    J. Phys. Chem. B 119(6):2274-2291, 2015
  11. Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "New Insights into the Structure-Spectrum Relationship in S65T/H148D and E222Q/H148D Green Fluorescent Protein Mutants. A Theoretical Assessment"
    Org. Biomol. Chem. 12(48):9845-9852, 2014
  12. Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Are there really low-barrier hydrogen bonds in proteins? The case of photoactive yellow protein"
    J. Am. Chem. Soc. 136(9):3542-3552, 2014
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  14. Miquel Moreno, Juan Manuel Ortiz-Sánchez, Ricard Gelabert, José M. Lluch
    "A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms"
    Phys. Chem. Chem. Phys. 15(46):20236-20246, 2013
  15. Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?"
    J. Chem. Theory Comput. 9(3):1731-1742, 2013
  16. Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "A Time-Dependent DFT / Molecular Dynamics Study of the Proton-Wire Responsible for the Red Fluorescence in the LSSmKate2 Protein"
    Theor. Chem. Acc. 132(2):1327, 2013
  17. Carlos Randino, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins"
    J. Phys. Chem. B 116(49):14302-14310, 2012
  18. Carlos Randino, Marcin Ziólek, Ricard Gelabert, Juan Ángel Organero, Michal Gil, Miquel Moreno, José M. Lluch, Abderrazzak Douhal
    "Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies"
    Phys. Chem. Chem. Phys. 13(33):14960-14972, 2011
  19. Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    "A Method to Compute Probability Current in Generic Coordinates"
    J. Chem. Phys. 134(7):074115, 2011
  20. Juan Manuel Ramírez-Anguita, Ricard Gelabert, Àngels González-Lafont, Miquel Moreno, José M. Lluch.
    "A Variational Transition State Theory Description of Periselectivity Effects on Cycloadditions of Ketenes with Cyclopentadiene"
    Theor. Chem. Acc. 128(4-6):569-577, 2011
  21. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions"
    Chem. Phys. Chem. 11(17):3696-3703, 2010
  22. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch, Josep M. Anglada, Josep M. Bofill.
    "Bipyridyl Derivatives as Photomemory Devices. A Comparative Electronic-Structure Study"
    Chem. Eur. J. 16(22):6693-6703, 2010
  23. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues"
    J. Phys. Chem. A 113(51):14161-14169, 2009
  24. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Electronic-structure and Quantum Dynamical Study of the Photochromism of the Aromatic Schiff Base Salicylideneaniline"
    J. Chem. Phys. 129(21): 214308, 2008
  25. Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein"
    J. Phys. Chem. B 112(42):13443-13452, 2008
  26. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Study of the Photochemical Properties and Conical Intersections on Bipyridyl [2,2'-bipyridyl]-3-amine-3'-ol"
    Chem. Phys. Chem. 9(14):2068-2076, 2008
  27. Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein"
    J. Chem. Theory Comput. 4(7):1138-1150, 2008
  28. Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Operation of the Proton-Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation"
    J. Phys. Chem. B 112(17):5500-5511, 2008
  29. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Electronic and Quantum Dynamical Insight into the Ultrafast Proton Transfer of 1-Hydroxy-2-acetonaphthone"
    J. Chem. Phys. 127(8):084318, 2007
  30. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "A Comparative Study on the Photochemistry of Two Bipyridyl Derivatives: [2,2'-bipyridyl]-3,3'-diamine and [2,2'-bipyridyl]-3,3'-diol"
    Chem. Phys. Chem. 8(8):1199-1206, 2007
  31. Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Theoretical Study on the Excited State Intramolecular Proton Transfer in the Aromatic Schiff Base Salicylidene Methylamine: an Electronic Structure and Quantum Dynamical Approach"
    J. Phys. Chem. A 110(14):4649-4656, 2006
  32. Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Potential Energy Landscape of the Photoinduced Multiple Proton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and Multiconfigurational Electronic Structure Calculations"
    J. Am. Chem. Soc. 128(11):3564-3574, 2006
  33. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "The Charge-Transfer ππ* Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description"
    J. Phys. Chem. A 110(3):1145-1151, 2006
  34. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Elongated Dihydrogen versus Compressed Dihydride Complexes: the Temperature Dependence of the H-D Spin-Spin Coupling Constant as a Criterion to Distinguish Between Them"
    Chem. Eur. J. 11(21):6315-6325, 2005
  35. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós, D. Michael Heinekey.
    "Determination of the Temperature Dependence of the H-D Spin-Spin Coupling Constant and the Isotope Effect on the Proton Chemical Shift for the Compressed Dihydride Complex [Cp*Ir(P-P)H2]2+".
    J. Am. Chem. Soc. 127(15):5632-5640, 2005
  36. Oriol Vendrell, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Photoinduced Proton Transfer from the Green Fluorescent Protein Chromophore to a Water Molecule. Analysis of the Transfer Coordinate"
    Chem. Phys. Lett. 396(1-3):202-207, 2004
  37. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Quantum Dynamics Study of the Excited State Double-Proton Transfer in [2,2'-bipyridyl]-3,3'-diol"
    Chem. Phys. Chem. 5(9):1372-1378, 2004
  38. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós, Vincent Pons, D. Michael Heinekey.
    "Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations"
    J. Am. Chem. Soc. 126(28):8813-8822, 2004
  39. Laia Torres, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Fast Hydrogen Elimination from the [Ru(PH3)3(CO)(H)2] Complex in the First Singlet Excited States. A Quantum Dynamics Study"
    Chem. Phys. 286(2-3):149-163, 2003
  40. Laia Torres, Ricard Gelabert, Xavier Giménez, Miquel Moreno, José M. Lluch.
    "Semiclassical Initial Value Representation Description of Molecular Structure Problems: an Elongated Dihydrogen Ruthenium Complex"
    J. Chem. Phys. 117(15):7094-7101, 2002
  41. Ricard Gelabert, Xavier Giménez, Michael Thoss, Haobin Wang, William H. Miller.
    "Semiclassical Description of Diffraction and Its Quenching by the Forward-Backward Version of the Initial Value Representation"
    J. Chem. Phys. 114(6):2572-2579, 2001
  42. Haobin Wang, Michael Thoss, Kathy L. Sorge, Ricard Gelabert, Xavier Giménez, William H. Miller.
    "Semiclassical Description of Quantum Coherence Effects and Their Quenching: A Forward-Backward Initial Value Representation Study"
    J. Chem. Phys. 114(6):2562-2571, 2001
  43. Ricard Gelabert, Xavier Giménez, Michael Thoss, Haobin Wang, and William H. Miller.
    "A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator"
    J. Phys. Chem. A 104(45):10321-10327, 2000
  44. Antonio Antiñolo, Fernando Carrillo-Hermosilla, Juan Fernández-Baeza, Santiago Garcia-Yuste, Antonio Otero, Ana María Rodríguez, Javier Sánchez-Prada, Elena Villaseñor, Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós.
    "Structure and Dynamics of [Nb(η5-C5H4SiMe3)22-H2BR2)] (R2=O2C6H4, C8H14, H2) Complexes. A Combined Experimental and Theoretical Study"
    Organometallics 19(18):3654-3663, 2000
  45. Laia Torres, Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Nuclear Dynamics Discrete Variable Representation Study of the Equilibrium Isotope Effect on H2 Binding in M(η2-H2)LnComplexes: An Effective Theoretical Way to Account for Anharmonicity"
    J. Phys. Chem. A 104(33):7898-7905, 2000
  46. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós.
    "A DVR Analysis of Some Vibrational Modes in the Elongated Dihydrogen Complex [Ru(η2-H2)(C5H5)(H2PCH2PH2)]+"
    Chem. Phys. 241(2):155-166, 1999
  47. Mireia Garcia-Viloca, Ricard Gelabert, Àngels González-Lafont, Miquel Moreno, José M. Lluch.
    "Temperature Dependence of Proton NMR Chemical Shift as a Criterion to Identify Low-Barrier Hydrogen Bonds"
    J. Am. Chem. Soc. 120(39):10203-10209, 1998
  48. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós.
    "Effect of the Spinning Motion of the Dihydrogen Ligand on the Properties of an Elongated Dihydrogen Complex. A Theoretical Study of the trans-[Os(H...H)Cl(H2PCH2CH2PH2)2]+ Complex"
    J. Am. Chem. Soc. 120(32):8168-8176, 1998
  49. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "On the Unexpected Isotope Effect on the Exchange Coupling Constant in Partially Deuterated Transition Metal Trihydride Complexes"
    Ber. Bunsenges. Phys. Chem. 102(3):354-358, 1998
  50. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Isotope Effects on the Reaction of Proton Transfer to Benzene Anions in Ethanol"
    Can. J. Chem. 75(9):1229-1233, 1997
  51. Mireia Garcia-Viloca, Ricard Gelabert, Àngels González-Lafont, Miquel Moreno, José M. Lluch.
    "Is an Extremely Low-Field Proton Signal in the NMR Spectrum Conclusive Evidence for a Low-Barrier Hydrogen Bond?"
    J. Phys. Chem. A 101(46):8727-8733, 1997
  52. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós.
    "Elongated Dihydrogen Complexes: A Combined Electronic DFT + Nuclear Dynamics Study of the [Ru(H...H)(C5H5)(H2PCH2PH2)]+ Complex"
    J. Am. Chem. Soc. 119(41):9840-9847, 1997
  53. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós.
    "Structure and Dynamics of LRh"H4"(L = Cp, Tp) Systems. A Theoretical Study"
    Organometallics 16(17):3805-3814, 1997
  54. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Tunnelling Paths for Proton Transfer Reactions in Solution. A Discussion over a Simplified Model"
    J. Mol. Struct. (THEOCHEM) 371:161-169, 1996
  55. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "The Anomalous Isotope Effect for the Addition of Protium and Muonium to Pyrazine. A Theoretical Study"
    J. Phys. Chem. 98(32):7858-7861, 1994
  56. Ricard Gelabert, Miquel Moreno, José M. Lluch.
    "Applicability of the WKB Method in Asymmetric Double Wells with Degenerate and Nondegenerate Minima"
    J. Comput. Chem. 15(2):125-131, 1994

Last updated: September 7, 2019.